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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Recovery of metastable dense Bi synthesized by shock compression

X-ray free electron laser (XFEL) sources have revolutionized our capability to study ultrafast material behavior. Using an XFEL, we revisit the structural dynamics of shock compressed bismuth, resolving the transition sequence on shock release in unprecedented details. Unlike previous studies that found the phase-transition sequence on shock release to largely adhere to the equilibrium phase diagram (i.e., Bi-V → Bi-III → Bi-II → Bi-I), our results clearly reveal previously unseen, non-equilibrium behavior at these conditions. On pressure release from the Bi-V phase at 5 GPa, the Bi-III phase is not formed but rather a new metastable form of Bi. This new phase transforms into the Bi-II phase which in turn transforms into a phase of Bi which is not observed on compression. We determine this phase to be isostructural with β-Sn and recover it to ambient pressure where it exists for 20 ns before transforming back to the Bi-I phase. The structural relationship between the tetragonal β-Sn phase and the Bi-II phase (from which it forms) is discussed. Lastly, our results show the effect that rapid compression rates can have on the phase selection in a transforming material and show great promise for recovering high-pressure polymorphs with novel material properties in the future.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Lithium hydroxide, LiOH, at elevated densities

We discuss the high-pressure phases of crystalline lithium hydroxide, LiOH. Using first-principles calculations, and assisted by evolutionary structure searches, we reproduce the experimentally known phase transition under pressure, but we suggest that the high-pressure phase LiOH-III be assigned to a new hydrogen-bonded tetragonal structure type that is unique amongst alkali hydroxides. LiOH is at the intersection of both ionic and hydrogen bonding, and we examine the various ensuing structural features and their energetic driving mechanisms. At P = 17 GPa, we predict another phase transition to a new phase, Pbcm-LiOH-IV, which we find to be stable over a wide pressure range. Eventually, at extremely high pressures of 1100 GPa, the ground state of LiOH is predicted to become a polymeric structure with an unusual graphitic oxygen-hydrogen net. However, because of its ionic character, the anticipated metallization of LiOH is much delayed; in fact, its electronic band gap increases monotonically into the TPa pressure range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nanocomposite structure of two-line ferrihydrite powder from total scattering

Ferrihydrite is one of the most important iron-containing minerals on Earth. Yet determination of its atomic-scale structure has been frustrated by its intrinsically poor crystallinity. The key difficulty is that physically-different models can appear consistent with the same experimental data. Using X-ray total scattering and a nancomposite reverse Monte Carlo approach, we evaluate the two principal contending models—one a multi-phase system without tetrahedral iron(III), and the other a single phase with tetrahedral iron(III). Our methodology is unique in considering explicitly the complex nanocomposite structure the material adopts: namely, crystalline domains embedded in a poorly-ordered matrix. The multi-phase model requires unphysical structural rearrangements to fit the data, whereas the single-phase model accounts for the data straightforwardly. Hence the latter provides the more accurate description of the short- and intermediate-range order of ferrihydrite. We discuss how this approach might allow experiment-driven (in)validation of complex models for important nanostructured phases beyond ferrihydrite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Fine Gradient Electrode and Micro Porous Layer Structures for Improved Heavy Duty Fuel Cells (Final Report)

The commercial deployment of Heavy Duty Fuel Cells(HDFC) for applications such as large trucks (for example, Class 8 capable of carrying 50,000 lb. loads) depends vitally on achieving high efficiency and durability at reasonable costs. Furthermore, the HDFC must operate under practical conditions such as with fuel and air impurities, multiple stop-start cycles, and under the extremes of climate our planet offers – from hot and cold to dry and wet. These conditions place a premium on the stability and utilization of the materials comprising the membrane electrode assemblies (MEAs) powering the fuel cell. and the current catalysts, MicroPorous Layers, and Electrode structures and additives are insufficient for these needs. In Phase I Pajarito and Advent will develop durable electrocatalysts, MicroPorous Layer and electrode additives, and electrode structures for heavy duty fuel cells designed for zero-emission long-haul trucking. The electrocatalyst products are designed to solve the challenging durability and performance needs of fuel cells designed for long life and high efficiency through a combination of uniquely structured designed catalysts as well as new MicroPorous Layers (MPLs) and electrode structure additives. These improved materials will provide Pajarito both an expanded commercial opportunity in electrocatalysts, as well as new markets for MPL and electrode additives. The resulting public benefits include improved economics of fuel cells, a leading zero-emission technology for mobility, as well as reduced reliance on the critical minerals and metals used in the heavy-duty trucks industry. Possible follow-up Phase II and III projects would add full MEA products based on the Phase I efforts catalysts and additives, with full system validation by leading Fuel Cell Truck developers.

08 HYDROGEN↗
DOE OSTI2016

Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”

We report a detailed study of the local composition and structure of a model, bi-phasic nanoglass with nominal stoichiometry Cu{sub 55}Nb{sub 45}. Three dimensional atom probe data suggest a nanoscale-phase-separated glassy structure having well defined Cu-rich and Nb-rich regions with a characteristic length scale of ≈3 nm. However, extended x-ray absorption fine structure analysis indicates subtle differences in the local environments of Cu and Nb. While the Cu atoms displayed a strong tendency to cluster and negligible structural order beyond the first coordination shell, the Nb atoms had a larger fraction of unlike neighbors (higher chemical order) and a distinctly better-ordered structural environment (higher topological order). This provides the first experimental indication that metallic glass formation may occur due to frustration arising from the competition between chemical ordering and clustering. These observations are complemented by classical as well as ab initio molecular dynamics simulations. Our study indicates that these nanoscale phase-separated glasses are quite distinct from the single phase nanoglasses (studied by Gleiter and others) in the following three respects: (i) they contain at least two structurally and compositionally distinct, nanodispersed, glassy phases, (ii) these phases are separated by comparatively sharp inter-phase boundaries, and (iii) thermally induced crystallization occurs via a complex, multi-step mechanism. Such materials, therefore, appear to constitute a new class of disordered systems that may be called a composite nanoglass.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Correlated X‐Ray and Electron Microscopies of a Single Biphasic GaAs Nanowire

Engineering the properties of semiconductors by changing their crystalline phase is a technologically and economically relevant alternative to doping using foreign elements, with strong potential for photonic and electronic applications. Although major advances have been reported recently for crystal‐phase engineering of III‐V and group IV semiconductor nanowires, interfacing two mismatched crystalline phases in a nanostructure induces several deformation mechanisms, which remain largely unexplored. Here, using state‐of‐the‐art synchrotron X‐ray nanobeam diffraction and transmission electron microscopy, subtle twisting and bending is unveiled within an individual GaAs nanowire containing cubic and hexagonal segments. Their role is discussed in accommodating the inter‐reticular spacing fluctuations, and their variations are correlated to the nanoscale phase distribution and to the effect of the NW support. This study brings direct evidence of a complex combination of deformation mechanisms in biphasic nanowires, which opens a new path to tune the nanowire properties with appealing perspectives for device engineering in nanophotonics and nanomechanics.

III-V semiconductors↗
DOE OSTI2024

Strain-affected ferroelastic domain walls in RbMnFe charge-transfer materials undergoing collective Jahn–Teller distortion

Many rubidium manganese hexacyanoferrate materials, with the general formula Rb x Mn[Fe(CN) 6 ] (x+2)/3 ·zH 2 O, exhibit diverse charge-transfer-based functionalities due to the bistability between a high temperature Mn II (S = 5/2)Fe III (S = 1/2) cubic phase and a low-temperature Mn III (S = 2)Fe II (S = 0) tetragonal phase. The collective Jahn–Teller distortion on the Mn sites is responsible for the cubic-to-tetragonal ferroelastic phase transition, which is associated with the appearance of ferroelastic domains. In this study, we use X-ray diffraction to reveal the coexistence of 3 types of ferroelastic tetragonal domains and estimate the spatial extension of the strain around the domain walls, which represents about 30% of the volume of the crystal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Drop mass transfer in a microfluidic chip compared to a centrifugal contactor

A model system was developed for enabling a multiscale understanding of centrifugal-contactor liquid–liquid extraction.The system consisted of Nd(III) + xylenol orange in the aqueous phase buffered to pH =5.5 by KHP, and dodecane + thenoyltrifluroroacetone (HTTA) + tributyphosphate (TBP) in the organic phase. Diffusion constants were measured for neodymium in both the organic and aqueous phases, and the Nd(III) partition coefficients were measured at various HTTA and TBP concentrations. A microfluidic channel was used as a high-shear model environment to observe mass-transfer on a droplet scale with xylenol orange as the aqueous-phase metal indicator; mass-transfer rates were measured quantitatively in both diffusion and reaction limited regimes on the droplet scale. Lastly, the microfluidic results were comparable to observations made for the same system in a laboratory scale liquid–liquid centrifugal contactor, indicating that single drop microfluidic experiments can provide information on mass transfer in complicated flows and geometries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

High-pressure phase transition of olivine-type Mg 2 GeO 4 to a metastable forsterite-III type structure and their equations of state

Germanates are often used as structural analogs of planetary silicates. We have explored the high-pressure phase relations in Mg 2 GeO 4 using diamond-anvil cell experiments combined with synchrotron X-ray diffraction and computations based on density functional theory. Upon room temperature compression, forsterite-type Mg 2 GeO 4 remains stable up to 30 GPa. At higher pressures, a phase transition to a forsterite-III type (Cmc2 1 ) structure was observed, which remained stable to the peak pressure of 105 GPa. Using a third-order Birch Murnaghan fit to the experimental data, we obtained V 0 = 305.1(3) Å3, K 0 = 124.6(14) GPa, and $K'_0$ = 3.86 (fixed) for forsterite-type Mg 2 GeO 4 and V 0 = 263.5(15) Å 3 , K 0 = 175(7) GPa, and $K'_0$ = 4.2 (fixed) for the forsterite-III type phase. The forsterite-III type structure was found to be metastable when compared to the stable assemblage of perovskite/post-perovskite + MgO, as observed during laser-heating experiments. Understanding the phase relations and physical properties of metastable phases is crucial for studying the mineralogy of impact sites, understanding metastable wedges in subducting slabs, and interpreting the results of shock compression experiments.

58 GEOSCIENCES↗
DOE OSTI2019

Identification of Phase Transitions and Metastability in Dynamically Compressed Antimony Using Ultrafast X-Ray Diffraction

Ultrafast x-ray diffraction at the LCLS x-ray free electron laser has been used to resolve the structural behavior of antimony under shock compression to 59 GPa. Antimony is seen to transform to the incommensurate, host-guest phase Sb-II at ~11 GPa, which forms on nanosecond timescales with ordered guest-atom chains. The high-pressure bcc phase Sb-III is observed above ~15 GPa, some 8 GPa lower than in static compression studies, and mixed Sb-III/liquid diffraction are obtained between 38 and 59 GPa. An additional phase which does not exist under static compression, Sb–I', is also observed between 8 and 12 GPa, beyond the normal stability field of Sb-I, and resembles Sb-I with a resolved Peierls distortion. In conclusion, the incommensurate Sb-II high-pressure phase can be recovered metastably on release to ambient pressure, where it is stable for more than 10 ns.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

Analysis of torsional spectra of molecules with two internal C/3v/ rotors. III - Far-infrared and gas phase Raman spectra of dimethylamine-d0, -d3, and -d6

The Raman spectra of gaseous dimethylamine-d0, -d3, and -d6 have been recorded between 0 and 4000/cm. The far-infrared spectra have been recorded between 300 and 100/cm. Considerable torsional data are reported and used to characterize the torsional potential function based on a semi-rigid model. The average effective V3 for the dimethylamines was found to be 1052 plus or minus 12/cm. The cos-cos coupling term was approximately 15% of the effective V3, whereas the sine-sine coupling term was of an order of magnitude smaller for (CH3)2NH and (CD3)2NH. However, for the mixed isotope the sine-sine term was found to be negligible and the cos-cos about one-half the value obtained for the other two isotopes.

Durig, J. R.↗
DOE OSTI2022

Remote Epitaxy of III-V Solar Cells via Hydride Vapor Phase Epitaxy

The promise of remote epitaxy, in which epitaxial registry of a film can still be maintained through two-dimensional layers, has emerged from an advanced understanding of the interactions between two dimensional materials and bulk semiconductors. A promising application of this technology is to facilitate substrate reuse in epitaxial III-V systems, which could significantly reduce material cost and improve commercial viability of this high-efficiency photovoltaic technology. In this process the weak van der Waal bonds between the 2D layer and the III-V substrate make separation of epitaxially-grown layers simple and leaves a smooth substrate that can be reused for cost reduction. Here we present a study of growth parameters of GaAs on AlGaAs through a low dimensional carbon interlayer via hydride vapor phase epitaxy (HVPE). We Investigate the effect of various GaAs nucleation conditions such as V/III ratio, temperature and growth rate on film roughness, crystallinity, and degree of epitaxial alignment. We demonstrate growth of single crystal GaAs layer on top of the low dimensional carbon that follow the crystal orientation of the substrate. Surface roughness measured via AFM found that lower V/III ratios result in smoother III-V films grown on the low dimensional carbon, with a lowest RMS of ~60 nm obtained at a V/III ratio of 5. Growth temperatures are optimized at 650 C, as temperatures below 550 C show non-crystalline growth and higher temperature samples display very rough surfaces. Additionally, we investigate HVPE growth on various forms of low-dimensional carbon including transferred graphene, CVD-grown graphene, and MOCVD-growth amorphous carbon and find the latter to be most well suited for III-V growth as this method results in cleaner interface and potential for direct, large-area coverage. We also identify techniques to mitigate surface degradation in carbon layers as a function of both exposure time and growth environment by analyzing surface changes via x-ray reflectivity. We show growth of heteroepitaxial III-V solar cells on carbon interlayers and preliminary cell results, which are currently limited to 4% efficiency under one sun.

AlGaAs↗
DOE OSTI2025

Creation, stabilization, and investigation at ambient pressure of pressure-induced superconductivity in Bi 0.5 Sb 1.5 Te 3

In light of breakthroughs in superconductivity under high pressure, and considering that record critical temperatures (T c s) across various systems have been achieved under high pressure, the primary challenge for higher T c should no longer solely be to increase T c under extreme conditions but also to reduce, or ideally eliminate, the need for applied pressure in retaining pressure-induced or -enhanced superconductivity. The topological semiconductor Bi 0.5 Sb 1.5 Te 3 (BST) was chosen to demonstrate our approach to addressing this challenge and exploring its intriguing physics. Under pressures up to ~50 GPa, three superconducting phases (BST-I, -II, and -III) were observed. A superconducting phase in BST-I appears at ~4 GPa, without a structural transition, suggesting the possible topological nature of this phase. Using the pressure-quench protocol (PQP) recently developed by us, we successfully retained this pressure-induced phase at ambient pressure and revealed the bulk nature of the state. Significantly, this demonstrates recovery of a pressure-quenched sample from a diamond anvil cell at room temperature with the pressure-induced phase retained at ambient pressure. Other superconducting phases were retained in BST-II and -III at ambient pressure and subjected to thermal and temporal stability testing. Superconductivity was also found in BST with T c up to 10.2 K, the record for this compound series. While PQP maintains superconducting phases in BST at ambient pressure, both depressurization and PQP enhance its T c , possibly due to microstructures formed during these processes, offering an added avenue to raise T c . These findings are supported by our density-functional theory calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Multijunction Ga 0.5 In 0.5 P/GaAs solar cells grown by dynamic hydride vapor phase epitaxy

We report the development of Ga 0.5 In 0.5 P/GaAs monolithic tandem solar cells grown by dynamic hydride vapor phase epitaxy, a III-V semiconductor growth alternative to metalorganic vapor phase epitaxy with the potential to reduce growth costs. The tandem device consists of 3 components: a 1.88 eV band gap (E G ) Ga 0.5 In 0.5 P top cell, a p-Ga 0.5 In 0.5 P/n-GaAs tunnel junction, and a 1.41 eV rear heterojunction GaAs cell. The open circuit voltage (VOC) and fill factor are 2.40 V and 88.4%, respectively, indicative of high material quality. Electroluminescence measurements show that the individual V OC of the top and bottom cell are 1.40 and 1.00 V, respectively, yielding EG-voltage offsets (W OC ) of 0.48 and 0.41 V. The W OC of the top cell is higher because of an unpassivated front surface rather than the bulk material quality. The Ga 0.5 In 0.5 P top cell limits the current of this series-connected device for this reason to a short-circuit current density (JSC) of 11.16 +/- 0.15 mA/cm 2 yielding an overall efficiency of 23.7% +/- 0.3%. We show through modeling that thinning the emitter will improve the present result, with a clear pathway toward 30% efficiency with the existing material quality. This result is a promising step toward the realization of high-efficiency III-V multijunction devices with reduced growth cost.

14 SOLAR ENERGY↗
NASA NTRS1998

Normative data on phases of the Valsalva maneuver

The phases of the Valsalva maneuver have well-known pathophysiology, and are used in the evaluation of adrenergic function. Because scant normative data is available, we have evaluated normative data for the Valsalva maneuver in control subjects. The patient, supine, performed the Valsalva maneuver maintaining an expiratory pressure of 40 mm Hg for 15 seconds. We reviewed 188 Valsalva maneuver recordings of normal control subjects, and recordings were excluded if two reproducible recordings were not obtained, or if expiratory pressure was <30 mm Hg or < 10 seconds. One hundred and three recordings were acceptable for analysis; 47 female and 56 male subjects, age in years (mean +/- SD) was 52.2+/-17.3 and 44.8+/-17.3, respectively. The association of expiratory pressure with age (P < 0.001) and gender ( P < 0.001) was complex, expressed as a parabola in both men and women, but resulted in phases I and III that were not significantly different. An increase in age resulted in a progressively more negative phase II_E (P < 0.05) and attenuation of phase II_L (P < 0.01). An increase in supine blood pressure resulted in a significantly more negative phase II_E (P < 0.001) and a lower phase IV. Phase IV is unaffected by age and gender.

NASA Discipline Cardiopulmonary↗